4-[[(3-ethylthiophen-2-yl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

C15H23NO3S — CID 106499627

IUPAC4-[[(3-ethylthiophen-2-yl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCCc1ccsc1CNCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C15H23NO3S/c1-2-11-5-8-20-13(11)9-16-10-15(19)6-3-12(4-7-15)14(17)18/h5,8,12,16,19H,2-4,6-7,9-10H2,1H3,(H,17,18)
InChIKeyCNEVNIMIWZLNNI-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.41
Rot. Bonds6

About 4-[[(3-ethylthiophen-2-yl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[[(3-ethylthiophen-2-yl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499627) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-[[(3-ethylthiophen-2-yl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-ethylthiophen-2-yl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499627
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name4-[[(3-ethylthiophen-2-yl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCCc1ccsc1CNCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C15H23NO3S/c1-2-11-5-8-20-13(11)9-16-10-15(19)6-3-12(4-7-15)14(17)18/h5,8,12,16,19H,2-4,6-7,9-10H2,1H3,(H,17,18)
InChIKeyCNEVNIMIWZLNNI-UHFFFAOYSA-N
XLogP2.41
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethylthiophen-2-yl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(3-ethylthiophen-2-yl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106499627) is 4-[[(3-ethylthiophen-2-yl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(3-ethylthiophen-2-yl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(3-ethylthiophen-2-yl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is CCc1ccsc1CNCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(3-ethylthiophen-2-yl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is CNEVNIMIWZLNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-2-11-5-8-20-13(11)9-16-10-15(19)6-3-12(4-7-15)14(17)18/h5,8,12,16,19H,2-4,6-7,9-10H2,1H3,(H,17,18).
What are the key properties of 4-[[(3-ethylthiophen-2-yl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[(3-ethylthiophen-2-yl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 297.42 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethylthiophen-2-yl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).